A QC-SVRT model is presented to study molecular reaction on solid surface in which the translational motion of molecule is treated by classical mechanics. Application of this method to methane dissociation on a locally flat Ni surface is reported. This approach should be particularly useful for studying reactions or dissociations of large molecular whose total masses are typically large.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry